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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiI4 by Materials Project

BiI4 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two BiI4 ribbons oriented in the (1, 0, 0) direction. Bi is bonded to six I atoms to form edge-sharing BiI6 octahedra. There are two shorter (3.11 Å) and four longer (3.13 Å) Bi–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to one Bi atom. In the second I site, I is bonded in an L-shaped geometry to two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(BiI4)4 by Materials Project

Cu3(BiI4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four BiI6 octahedra and corners with two equivalent CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are one shorter (2.57 Å) and three longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent BiI6 octahedra and a cornercorner with one CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cu–I bond distances ranging from 2.52–2.94 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three CuI4 tetrahedra and a faceface with one BiI6 octahedra. There are a spread of Cu–I bond distances ranging from 2.55–2.67 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CuI4 tetrahedra, an edgeedge with one BiI6 octahedra, and a faceface with one CuI4 tetrahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with two equivalent CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.04–3.18 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Cu+1.33+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Cu+1.33+ and one Bi3+ atom. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Cu+1.33+ and two equivalent Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a water-like geometry to two Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag13(BiI4)14 by Materials Project

Ag13(BiI4)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.43 Å. In the second Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.96–3.39 Å. In the third Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.96–3.38 Å. In the fourth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.01–3.35 Å. In the fifth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.00–3.36 Å. In the sixth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.01–3.35 Å. In the seventh Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.02–3.35 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with two equivalent BiI6 octahedra. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–I bond lengths. In the second Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with three AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.01–3.22 Å. In the third Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.09–3.18 Å. In the fourth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.11–3.15 Å. In the fifth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.10–3.15 Å. In the sixth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.11–3.14 Å. In the seventh Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.10–3.17 Å. In the eighth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are two shorter (3.11 Å) and four longer (3.14 Å) Bi–I bond lengths. There are twenty-eight inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the second I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the third I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fourth I site, I is bonded in an L-shaped geometry to two Bi atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the ninth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the tenth I site, I is bonded in a water-like geometry to one Ag and one Bi atom. In the eleventh I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twelfth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the seventeenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the eighteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the nineteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twentieth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-first I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-second I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-third I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-fourth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-fifth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-seventh I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-eighth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Giant Apparent Optical Circular Dichroism in Thin Films of Bismuth-Based Hybrid Organic-Inorganic Metal Halide Semiconductor Through Preferred Orientation

Introducing chirality into organic/inorganic hybrid materials can impart chiroptical properties such as circular dichroism. The ability to tune chiroptical properties in self-assembled materials can have important implications for spintronic and optoelectronic applications. Here, a chiral organic cation, (R/S)-4-methoxy-a-methylbenzylammonium, is incorporated to synthesize the bismuth-based hybrid organic-inorganic metal halide semiconductor, (R/S-MeOMePMA)BiI4. Thin films of this Bi-based compound demonstrate large chiroptical responses, with circular dichroism anisotropy (gCD) values up to ˜0.1, close to the highest value observed in another chiral metal-halide semiconductor, (R-MBA2CuCl4). Detailed investigation reveals that this large gCD in (R/S-MeOMePMA)BiI4 is caused by the apparent CD effect. Careful selection of deposition conditions and the concomitant thin-film orientation enables the control of gCD, with maximum value observed when its thin film has a well-crystallized preferred (001) orientation parallel to the substrate. The results support a growing body of evidence that low symmetry plays an important role in achieving unusually large gCD in these chiral metal-halide materials and provides design rules for achieving large chiroptical response via morphology control.

chiroptic response↗
DOE OSTI2020

Materials Data on Bi13Pt3I7 by Materials Project

Pt3Bi12I2BiI4I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydriodic acid molecules; one BiI4 ribbon oriented in the (0, 1, 0) direction; and one Pt3Bi12I2 sheet oriented in the (0, 0, 1) direction. In the BiI4 ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.32 Å. In the second Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.41 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Bi1+ atoms. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to two Bi1+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the eighth I1- site, I1- is bonded in a water-like geometry to two equivalent Bi1+ atoms. In the Pt3Bi12I2 sheet, there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.98 Å. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the fourth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.91–2.97 Å. In the fifth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. There are twenty-four inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.67 Å) and one longer (3.68 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the third Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fourth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the fifth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.75 Å) Bi–I bond lengths. In the sixth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the seventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eighth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.68 Å) Bi–I bond lengths. In the ninth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the tenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eleventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twelfth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.68 Å) Bi–I bond lengths. In the thirteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the fourteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fifteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the sixteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.76 Å) Bi–I bond lengths. In the seventeenth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.60 Å) and one longer (3.73 Å) Bi–I bond lengths. In the eighteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the nineteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twentieth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the twenty-first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Bi–I bond lengths. In the twenty-second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twenty-third Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.74 Å) Bi–I bond lengths. In the twenty-fourth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the third I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms.

36 MATERIALS SCIENCE↗